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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at LSDA/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.914 0.111
CH3OCl methyl hypochlorite rOCl 1.674 1.841 0.167
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.214 0.176
CaO Calcium monoxide rOCa 1.822 2.106 0.284
CuO Copper Monoxide rCuO 1.724 1.613 -0.112
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
CCl2 dichloromethylene rCCl 1.711 1.840 0.129
CFCl chlorofluoromethylene rCCl 1.714 1.869 0.155
SF6 Sulfur Hexafluoride rSF 1.561 1.721 0.160
SO2F2 Sulfuryl fluoride rFS 1.530 1.746 0.216
SO2F2 Sulfuryl fluoride rOS 1.405 1.579 0.174
CH3SO2NH2 methanesulfonamide rCN 1.207 1.795 0.588
CCl carbon monochloride rCCl 1.649 1.778 0.129
SiH2Cl2 dichlorosilane rSiCl 2.033 2.156 0.123
SO2 Sulfur dioxide rSO 1.432 1.613 0.181
SO3 Sulfur trioxide rSO 1.418 1.609 0.192
HClO4 perchloric acid rOCl 1.641 1.947 0.306
HClO4 perchloric acid rOCl 1.404 1.671 0.267
HClO4 perchloric acid rOCl 1.414 1.659 0.245
ClFO3 Perchloryl fluoride rFCl 1.598 1.884 0.286
ClFO3 Perchloryl fluoride rClO 1.400 1.659 0.259
PF5 Phosphorus pentafluoride rPF 1.534 1.667 0.133
PF5 Phosphorus pentafluoride rFP 1.577 1.682 0.105
H2SO4 Sulfuric acid rSO 1.574 1.785 0.211
H2SO4 Sulfuric acid rSO 1.422 1.595 0.173
SOCl2 thionyl chloride rSCl 2.076 2.305 0.229
SOCl2 thionyl chloride rSO 1.443 1.597 0.154
PCl3 Phosphorus trichloride rPCl 2.043 2.212 0.169
Br2 Bromine diatomic rBrBr 2.281 2.428 0.147
Cl2+ chlorine diatomic cation rClCl 1.892 2.110 0.219
Cl2 Chlorine diatomic rClCl 1.988 2.178 0.190
F2SO Thionyl Fluoride rFS 1.585 1.769 0.184
F2SO Thionyl Fluoride rOS 1.413 1.575 0.162
PF3 Phosphorus trifluoride rFP 1.561 1.698 0.137
SF4 Sulfur tetrafluoride rSF 1.545 1.731 0.186
SF4 Sulfur tetrafluoride rSF 1.646 1.777 0.131
AsCl3 Arsenous trichloride rClAs 2.166 2.272 0.107
BrF3 Bromine trifluoride rFBr 1.721 1.862 0.141
BrF3 Bromine trifluoride rFBr 1.810 1.912 0.102
BrF5 bromine pentafluoride rFBr 1.689 1.856 0.167
BrF5 bromine pentafluoride rFBr 1.774 1.887 0.113
PBr3 Phosphorus tribromide rPBr 2.220 2.336 0.115
ClF Chlorine monofluoride rFCl 1.628 1.757 0.129
ClF3 Chlorine trifluoride rFCl 1.597 1.805 0.208
ClF3 Chlorine trifluoride rFCl 1.697 1.857 0.161
HOCl hypochlorous acid rClO 1.691 1.823 0.132
Cl2O Dichlorine monoxide rClO 1.696 1.828 0.132
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.291 0.215
SO2Cl2 Sulfuryl chloride rSO 1.443 1.596 0.153
He2+ helium dimer cation rHeHe 1.081 1.245 0.165
S2Cl2 Disulfur dichloride rSCl 2.057 2.269 0.212
S2Cl2 Disulfur dichloride rSS 1.931 2.088 0.157
SiHCl3 Trichlorosilane rSiCl 2.020 2.142 0.122
Cl3PO Phosphoryl chloride rPCl 1.989 2.173 0.184
Cl3PO Phosphoryl chloride rPO 1.455 1.576 0.121
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.133 0.114
PCl5 Phosphorus pentachloride rPCl 2.020 2.192 0.172
PCl5 Phosphorus pentachloride rPCl 2.124 2.286 0.162
OClO Chlorine dioxide rClO 1.470 1.711 0.241
S8 Octasulfur rSS 2.059 2.222 0.163
SCl2 Sulfur dichloride rSCl 2.013 2.198 0.185
SiF+ silicon monofluoride cation rFSi 1.527 1.653 0.127
SiF silicon monofluoride rSiF 1.604 1.712 0.108
NS Mononitrogen monosulfide rNS 1.497 1.606 0.109
NaK Sodium Potassium rNaK 3.589 3.401 -0.188
GaP Gallium monophosphide rPGa 2.110 2.342 0.232
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
PO2 Phosphorus dioxide rPO 1.467 1.605 0.139
Ne2 Neon dimer rNeNe 3.100 2.359 -0.741
P4 Phosphorus tetramer rPP 2.210 2.371 0.161
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
PS phosphorus sulfide rPS 1.900 2.025 0.125
ClOOCl Dichlorine dioxide rOCl 1.704 1.967 0.262
ClOOCl Dichlorine dioxide rOO 1.426 1.297 -0.129
SiS silicon monosulfide rSiS 1.929 2.031 0.102
Ar2 Argon dimer rArAr 3.758 3.425 -0.333
Si2 Silicon diatomic rSiSi 2.246 2.365 0.119
ClNO2 Nitryl chloride rNCl 1.840 1.969 0.129
P2H4 H2PPH2 rPP 2.219 2.333 0.114
H2S2 Disulfane rSS 2.056 2.228 0.172
SiH3Cl chlorosilane rSiCl 2.051 2.173 0.122
F3PO Phosphoryl fluoride rFP 1.524 1.668 0.144
F3PO Phosphoryl fluoride rPO 1.436 1.552 0.116
SiH3F monofluorosilane rSiF 1.595 1.698 0.103
SiCl2 Dichlorosilylene rSiCl 2.076 2.212 0.136
AlCl Aluminum monochloride rAlCl 2.130 2.259 0.129
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.738 0.199
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.572 0.163
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.751 0.155
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.261 0.231
SF5Cl sulfur chloropentafluoride rFS 1.576 1.733 0.157
SF2 sulfur difluoride rSF 1.587 1.733 0.146
CaF Calcium monofluoride rFCa 1.967 2.100 0.133
SO Sulfur monoxide rSO 1.481 1.638 0.157
SO+ sulfur monoxide cation rOS 1.424 1.565 0.141
SO Sulfur monoxide rOS 1.500 1.639 0.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.366 0.326
BrCl Bromine monochloride rClBr 2.136 2.301 0.165
SiCl Clorosilylidyne rSiCl 2.061 2.208 0.147
NBr nitrogen monobromide rNBr 1.765 1.886 0.121
PO- phosphorus monoxide anion rOP 1.540 1.684 0.144
CaH Calcium monohydride rCaH 2.003 2.171 0.169
SiBr Silicon monobromide rSiBr 2.209 2.319 0.110
SiF3 Silicon trifluoride radical rFSi 1.565 1.680 0.115
ClO Monochlorine monoxide rClO 1.596 1.734 0.138
SCl sulfur monochloride rSCl 1.975 2.155 0.180
CaCl calcium monochloride rClCa 2.437 2.652 0.215
BrO Bromine monoxide rOBr 1.718 1.837 0.119
PF+ phosphorus monofluoride cation rFP 1.500 1.654 0.154
PF phosphorus monofluoride rFP 1.593 1.718 0.125
SF Monosulfur monofluoride rSF 1.599 1.730 0.130
PCl phosphorus chloride rPCl 2.018 2.178 0.160
FSN Thiazyl fluoride rFS 1.643 1.829 0.186
FSN Thiazyl fluoride rNS 1.448 1.553 0.105
CaS Calcium sulfide rSCa 2.318 2.586 0.269
SSO Disulfur monoxide rSS 1.884 2.080 0.196
SSO Disulfur monoxide rSO 1.456 1.630 0.174
S2 Sulfur diatomic rSS 1.889 2.052 0.163
S2+ sulfur dimer cation rSS 1.825 1.975 0.150
S2N2 Disulfur dinitride rNS 1.642 1.815 0.173
Mg2 Magnesium diatomic rMgMg 3.891 3.406 -0.485
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.859 0.256
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.634 0.229
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.891 0.178
Al2 Aluminum diatomic rAlAl 2.701 2.519 -0.183
ClS2 Sulfur chloride rSCl 2.071 2.298 0.227
ClS2 Sulfur chloride rSS 1.906 2.053 0.147
ONNO NO dimer rNN 2.236 1.931 -0.305
128 molecules.